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188707-10-0 | Butanoic acid, 1-(phenylthio)ethyl ester
CAS No: 188707-10-0 Catalog No: AG002H6M MDL No:
Product Description
Catalog Number:
AG002H6M
Chemical Name:
Butanoic acid, 1-(phenylthio)ethyl ester
CAS Number:
188707-10-0
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
IUPAC Name:
1-phenylsulfanylethyl butanoate
InChI:
InChI=1S/C12H16O2S/c1-3-7-12(13)14-10(2)15-11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChI Key:
IGGNAAWBMGZKLR-UHFFFAOYSA-N
SMILES:
CCCC(=O)OC(Sc1ccccc1)C
Properties
Complexity:
188
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.087g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
224.318g/mol
Monoisotopic Mass:
224.087g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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